GENERAL INFO

Title: 000228792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N3O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -704.107927372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0772 -1.4817 -2.4575 3.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4633 -84.3094 -83.2636 -6.3601 8.0537 -2.6626

JOB |

Energies

Energy Value Units
SCF Done: -704.107935477 Eh
Zero-point correction 0.259225 Eh
Thermal correction to Energy 0.275703 Eh
Thermal correction to Enthalpy 0.276647 Eh
Thermal correction to Gibbs Free Energy 0.211178 Eh
Sum of electronic and zero-point Energies -703.848710 Eh
Sum of electronic and thermal Energies -703.832233 Eh
Sum of electronic and thermal Enthalpies -703.831289 Eh
Sum of electronic and thermal Free Energies -703.896757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2253 -1.2825 2.5000 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8696 -84.3502 -83.2365 7.3137 6.7379 2.9424

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